Message used for shipments. Samples have no content links and must be linked using preparedSampleId
Shipment of Dewars, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The proposal number at the receiving facility.
"mx1234"
The session number within the proposal. If this property is not set, the shipment is for unattended collection.
Value must be greater or equal to 1
A comment about the shipment.
Must be at most 250 characters long
Person
The person's full name.
The person's email address.
The person's phone number.
Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'
Each additional property must conform to the following schema
Type: string<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>
Same definition as trackingDeviceMust contain a minimum of 1 items
A dewar containing pucks with mounted crystals on pins, with typed JSON containment lists.
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The dewar barcode or RFID code
<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>
The device serial number or other globally unique identifier.
The type of tracking device.
A URL where a human can, for example, see the device location on a map.
Must match regular expression:^https?://
A URL where a computer can, for example, obtain the device's last known latitude and longitude.
Must match regular expression:^https?://
Must contain a minimum of 1 items
A puck containing mounted crystals on pins, with typed JSON containment lists.
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The Puck barcode or RFID code
The number of pin positions available.
Value must be greater or equal to 1
Must contain a minimum of 1 items
A Pin mounted on a puck with one or more slots for crystals, with typed JSON containment lists.
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The Pin barcode or RFID code
The number of positions available in the Pin.
Value must be greater or equal to 1
The puck position occupied by the pin. This should be validated against the puck's numberPositions property.
Value must be greater or equal to 1
16
Must contain a minimum of 1 items
An independent Position within a Pin where crystals can be located, with typed JSON containment lists.
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The pin position within the pin. This should be validated against the pin's numberPositions property.
Value must be greater or equal to 1
4
Must contain a minimum of 1 items
Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
Comment or annotation.
Crystallography experiment, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
Actual starting time for job or calculation,
Actual finishing time for job or calculation,
Status of job - enumerated,
"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"
String UUID of the PreparedSample that applies to this Job
String UUID of LogisticalSample relevant to this Job.
String UUID of the Job from which this Job was started.
String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsString UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsString UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsExperiment strategy indicator
"OSC"
"Helical"
"MXPressE"
"GPhL.native.basic"
"GPhL.SAD.advanced"
"GPhL.2wvlMAD.basic"
The resolution expected in the experiment - for positioning the detector and setting up the experiment
Value must be greater or equal to 0.0
Minimal completeness expected from experiment
Value must be greater or equal to 0.0 and lesser or equal to 100.0
Minimal multiplicity expected from experiment
Value must be greater or equal to 0.0
Dose (MGy) to be used in experiment
Value must be greater or equal to 0.0
Number of snapshots to acquire after each (re)centring
Value must be greater or equal to 0
Wedge width (in degrees) to use for interleaving
Value must be greater or equal to 0.0
Measured value of beam flux in photons/s
Value must be greater or equal to 0.0
Total radiation dose absorbed during experiment
Value must be greater or equal to 0.0
Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).
Unit cell of crystal, as determined during characterisation.
Same definition as unitCellCrystallographic sweep data set, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of Job that created this Dataset.
String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.
Role of Dataset relative to the source Job. Intended for filtering of Datasets
"Result"
"Intermediate"
"Characterisation"
"Centring"
String UUID of LogisticalSample relevant to Dataset.
Annotation string for sweep
Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration
Exposure time in seconds
Value must be greater or equal to 0.0
Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.
Value must be greater or equal to 0.0
Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.
Value must be greater or equal to 0
Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.
Number of triggers. Instruction to detector - does not modify effect of other parameters.
Value must be greater or equal to 0
Number of images per trigger. Instruction to detector - does not modify effect of other parameters.
Value must be greater or equal to 0
Number of scanned lines used for mesh scans. Must divide numberImages
Value must be greater or equal to 0
Mesh scan range (horizontal, vertical) in mm
Must contain a minimum of 2 items
Must contain a maximum of 2 items
Energy of the beam in eV
Value must be greater or equal to 0.0
Transmission setting in %
Value must be greater or equal to 0.0 and lesser or equal to 100.0
Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart
Region-of-interest mode of detector. Should be made into an enumeration
x,y position of the beam on the detector in pixels
x,y size of the beam on the detector in mm
Must contain a minimum of 2 items
Must contain a maximum of 2 items
Shape of the beam. NBNB Should be an enumeration
"unknown"
"rectangular"
"ellipsoid"
Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)
Binning mode of detector. Should be made into an enumeration
Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?
Each additional property must conform to the following schema
Type: numberDictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points
Each additional property must conform to the following schema
Type: numberName of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis
"omega"
"kappa"
"phi"
"chi"
"twoTheta"
"sampleX"
"sampleY"
"sampleZ"
"detectorX"
"detectorY"
"horizontal"
"vertical"
List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep
No Additional ItemsSubdivision of CollectionSweep.
The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.
Value of scan axis for the first image, in units matching axis type
Image number to use for first image
Number of images to acquire as part of the Scan.
Value must be greater or equal to 0
Ordinal defining the ordering of all scans within the experiment (not just within the scan)
Type of file.
"mini-cbf"
"imgCIF"
"FullCBF"
"HDF5"
"MarCCD"
Input parameter - used to build the fine name template.
File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.
Path to directory containing image files.
Crystallographic sweep data set, with typed JSON containment lists
Same definition as CollectionSweepCrystallographic sweep data set, with typed JSON containment lists
Same definition as CollectionSweepSet of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file
MXLIMS version for current model
Specific value:"0.5.0"
Type of MXLIMS object linked to.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of Job that created this Dataset.
String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.
Role of Dataset relative to the source Job. Intended for filtering of Datasets
"Result"
"Intermediate"
"Characterisation"
"Centring"
String UUID of LogisticalSample relevant to Dataset.
Is diffraction limit analysis based on anisotropic diffraction limits? True/False
Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).
Unit cell of crystal, determined during processing.
A axis length (A)
Value must be greater or equal to 0.0
B axis length (A)
Value must be greater or equal to 0.0
C axis length (A)
Value must be greater or equal to 0.0
alpha angle (degree)
Value must be greater or equal to 0.0
beta angle (degree)
Value must be greater or equal to 0.0
gamma angle (degree)
Value must be greater or equal to 0.0
Operational resolution (A) matching resolutionCutoffs.
Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)
Eigenvalues of tensor
Must contain a minimum of 3 items
Must contain a maximum of 3 items
Eigenvectors (unit vectors) of tensor, in same order as eigenvalues
No Additional ItemsMust contain a minimum of 3 items
Must contain a maximum of 3 items
Wavelengths (A) at which reflections were measured
No Additional ItemsValue must be greater or equal to 0.0
estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)
Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)
Same definition as diffractionLimitsEstimatedTotal number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)
Value must be greater or equal to 0
Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)
Value must be greater or equal to 0
low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)
Must contain a minimum of 2 items
Must contain a maximum of 2 items
low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)
Must contain a minimum of 2 items
Must contain a maximum of 2 items
low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)
Must contain a minimum of 2 items
Must contain a maximum of 2 items
Reflection statistics for all processed reflections
lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)
Must contain a minimum of 2 items
Must contain a maximum of 2 items
total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)
Value must be greater or equal to 0
total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)
Value must be greater or equal to 0
Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)
Value must be greater or equal to 0
Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)
Value must be greater or equal to 0.0
Quality factors for reflection shell,
No Additional ItemsReflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:
Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)
R(merge) reflns.pdbx_Rmerge_I_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas) reflns.pdbx_Rrim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim) reflns.pdbx_Rpim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI reflns.pdbx_netI_over_sigmaI https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2) reflns.pdbx_CC_half https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano) reflns.pdbx_CC_half_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno reflns.pdbx_absDiff_over_sigma_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness reflns.percent_possible_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical reflns.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal reflns.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy reflns.pdbx_redundancy https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno reflns.pdbx_percent_possible_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical reflns.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal reflns.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno reflns.pdbx_redundancy_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html
Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):
R(merge) reflns_shell.pdbx_Rmerge_I_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas) reflns_shell.pdbx_Rrim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim) reflns_shell.pdbx_Rpim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI reflns_shell.meanI_over_sigI_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2) reflns_shell.pdbx_CC_half https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano) reflns_shell.pdbx_CC_half_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno reflns_shell.pdbx_absDiff_over_sigma_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness reflns_shell.percent_possible_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical reflns_shell.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy reflns_shell.pdbx_redundancy https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno reflns_shell.pdbx_percent_possible_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical reflns_shell.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno reflns_shell.pdbx_redundancy_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html
Completeness values are given in %, 0 <= Completeness <= 100
Quality factor type
Quality factor value
Reflection statistics per resolution shell
No Additional ItemsReflection statistics for a shell (or all) of reflections
Same definition as reflectionStatisticsOverall'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)
Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)
Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)
No Additional ItemsReflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:
Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)
R(merge) reflns.pdbx_Rmerge_I_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas) reflns.pdbx_Rrim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim) reflns.pdbx_Rpim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI reflns.pdbx_netI_over_sigmaI https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2) reflns.pdbx_CC_half https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano) reflns.pdbx_CC_half_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno reflns.pdbx_absDiff_over_sigma_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness reflns.percent_possible_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical reflns.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal reflns.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy reflns.pdbx_redundancy https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno reflns.pdbx_percent_possible_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical reflns.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal reflns.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno reflns.pdbx_redundancy_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html
Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):
R(merge) reflns_shell.pdbx_Rmerge_I_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas) reflns_shell.pdbx_Rrim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim) reflns_shell.pdbx_Rpim_I_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI reflns_shell.meanI_over_sigI_obs https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2) reflns_shell.pdbx_CC_half https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano) reflns_shell.pdbx_CC_half_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno reflns_shell.pdbx_absDiff_over_sigma_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness reflns_shell.percent_possible_all https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical reflns_shell.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy reflns_shell.pdbx_redundancy https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno reflns_shell.pdbx_percent_possible_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical reflns_shell.pdbx_percent_possible_spherical_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno reflns_shell.pdbx_redundancy_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html
Completeness values are given in %, 0 <= Completeness <= 100
Binning mode for definition of resolution shells
Number of bins
Value must be strictly greater than 0
Number of reflections per bin
Value must be strictly greater than 0
Number of reflections per bin per sweep (in multi-sweep experiment)
Value must be strictly greater than 0
Resolution rings detected as originating from ice, powder diffraction etc.; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits
No Additional ItemsMust contain a minimum of 2 items
Must contain a maximum of 2 items
Resolution rings excluded from calculation; given as a pair of floats (A) with decreasing value, i.e. low- and high-resolution limits)
No Additional ItemsMust contain a minimum of 2 items
Must contain a maximum of 2 items
Type of file
File name.
Path to directory containing reflection set file (defined by filename).
Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file
Same definition as ReflectionSetCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
Type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
Actual starting time for job or calculation,
Actual finishing time for job or calculation,
Status of job - enumerated,
"Template"
"Ready"
"Running"
"Completed"
"Failed"
"Aborted"
String UUID of the PreparedSample that applies to this Job
String UUID of LogisticalSample relevant to this Job.
String UUID of the Job from which this Job was started.
String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsString UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsString UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.
No Additional ItemsName of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).
Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file
Same definition as ReflectionSetSet of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file
Same definition as ReflectionSetSet of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file
Same definition as ReflectionSetCrystallographic sweep data set, with typed JSON containment lists
Same definition as CollectionSweepCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingShipment of Plates, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
The proposal number at the receiving facility.
"mx1234"
The session number within the proposal. If this property is not set, the shipment is for unattended collection.
Value must be greater or equal to 1
A comment about the shipment.
Must be at most 250 characters long
Person
The person's full name.
The person's email address.
The person's phone number.
Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'
Each additional property must conform to the following schema
Type: string<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>
Same definition as trackingDeviceMust contain a minimum of 1 items
A crystallization plate, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of the MXLIMS object. Fixed for each subtype schema
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
Must contain a minimum of 1 items
A well in a crystallization plate, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
<The row number of this well. This is 1-based, so row A is 1, row H is 8. This should be validated against the plateType's rows property.
Value must be greater or equal to 1
<The column number of this well. This is 1-based, so should match the column labels on the plate. This should be validated against the plateType's columns property.
Value must be greater or equal to 1
A human-friendly well identifier. If present, this should be validated to ensure that it refers to the correct row and column.
"H1"
"C03"
Must contain a minimum of 1 items
A drop in a well in a crystallization plate with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
<The row number of this well. This is 1-based, so row A is 1, row H is 8. This should be validated against the plateType's rows property.
Value must be greater or equal to 1
<The column number of this well. This is 1-based, so should match the column labels on the plate. This should be validated against the plateType's columns property.
Value must be greater or equal to 1
A human-friendly well identifier. If present, this should be validated to ensure that it refers to the correct row and column.
"H1"
"C03"
Must contain a minimum of 1 items
A region in a well drop where crystals may be found, with typed JSON containment lists
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
String UUID of the PreparedSample that applies to this LogisticalSample and all its contents
String UUID of the LogisticalSample containing this one
A region marked on an image.
A point marked on an image or in absolute plate space.
Type of region
Specific value:"point"
The X co-ordinate of the point.
The Y co-ordinate of the point.
A circle marked on an image or in absolute plate space.
Type of region
Specific value:"circle"
The radius of the circle.
Value must be strictly greater than 0
A straight line marked on an image or in absolute plate space.
Type of region
Specific value:"line"
Must contain a minimum of 2 items
Must contain a maximum of 2 items
<A rectangular region marked on an image or in absolute plate space. The box is defined by two points on diagonally opposite corners, with its edges parallel to the X and Y axes. Ensure that the two X values are not equal, and that the two Y values are not equal.
Type of region
Specific value:"rectangle"
Must contain a minimum of 2 items
Must contain a maximum of 2 items
<A polygonal region marked on an image or in absolute plate space.The polygon is defined by at least three points, and is assumed to be closed by a line from the last point to the first. The path should not cross itself, including on the closing segment.
Type of region
Specific value:"polygon"
Must contain a minimum of 3 items
DropImage,m containing image as attached data.
The MIME type of the image.
The light used to capture the image.
The date and time when the image was captured. This is to be specified in UTC and conform to ISO 8601.
"2024-04-24T14:30:16Z"
"20240424T143016Z"
A URL where the image can be found ('file', 'http', ...). It is assumed that no further authentication is needed to read this image.
The image, UUencoded.
DropImage, containing url pointing to image.
The MIME type of the image.
The light used to capture the image.
The date and time when the image was captured. This is to be specified in UTC and conform to ISO 8601.
"2024-04-24T14:30:16Z"
"20240424T143016Z"
A URL where the image can be found ('file', 'http', ...). It is assumed that no further authentication is needed to read this image.
The image, UUencoded.
The units of the region's co-ordinates.
A region defined in absolute plate space.
A circle marked on an image or in absolute plate space.
Same definition as CircleA straight line marked on an image or in absolute plate space.
Same definition as Line<A rectangular region marked on an image or in absolute plate space. The box is defined by two points on diagonally opposite corners, with its edges parallel to the X and Y axes. Ensure that the two X values are not equal, and that the two Y values are not equal.
Same definition as Rectangle<A polygonal region marked on an image or in absolute plate space.The polygon is defined by at least three points, and is assumed to be closed by a line from the last point to the first. The path should not cross itself, including on the closing segment.
Same definition as PolygonThe units of the region's co-ordinates.
Must contain a minimum of 1 items
Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.
Same definition as CrystalCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingCrystallography experiment, with typed JSON containment lists
Same definition as MxExperimentCrystallography Processing calculation, with typed JSON containment lists
Same definition as MxProcessingMust contain a minimum of 1 items
Crystallographic Sample
MXLIMS version for current model
Specific value:"0.5.0"
The type of MXLIMS object.
Permanent unique identifier string
List of extensions to metadata, each defined in a NamespacedExtension schema
No Additional ItemsJSON schema for extending MxlimsData. To be subclassed
Namespace string defining 'owner' of the namespace, e.g. 'ESRF, 'GPhL
Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged
Macromolecule being studied - main component of the sample
Acronym - short synonym of component (e.g. 'lig1'
Human readable name of component
Role of component in PreparedSample
"solvent"
"cryoprotectant"
"ligand"
"inhibitor"
"target"
Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'
Each additional property must conform to the following schema
Type: stringOther components of Sample
No Additional ItemsName of expected space group, for processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).
Relative radiation sensitivity of sample.
Value must be greater or equal to 0.0 and lesser or equal to 1.0
Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'
Each additional property must conform to the following schema
Type: string